Details of the Drug

General Information of Drug (ID: DM1AQVE)

Drug Name

DPI-201-106

Synonyms

4-{3-[4-(Diphenylmethyl)piperazin-1-yl]-2-hydroxypropoxy}-1h-indole-2-carbonitrile; Dpi 201-106; 97730-95-5; SDZ-201106; CHEMBL314639; SDZ-201 106 (+/-); 4-{3-[4-(diphenylmethyl)piperazin-1-yl]-2-hydroxypropoxy}-1h-indole-2-carbonitrile; (+-)-4-(3-(4-(Diphenylmethyl)-1-piperazinyl)-2-hydroxypropoxy)-1H-indole-2-carbonitrile; 1H-Indole-2-carbonitrile, 4-(3-(4-(diphenylmethyl)-1-piperazinyl)-2-hydroxypropoxy-, (+-)-; 4(3-(4-Diphenylmethylpiperazine-1-yl)-2-hydroxypropoxy)-1H-indol-2-carbonitrile; CBiol_001886; DPI-201106; 4-(3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy)-1H-indole-2-carbonitrile

Indication

Disease Entry	ICD 11	Status	REF
Cardiovascular disease	BA00-BE2Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

466.6

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C29H30N4O2
IUPAC Name: 4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile
Canonical SMILES: C1CN(CCN1CC(COC2=CC=CC3=C2C=C(N3)C#N)O)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C29H30N4O2/c30-19-24-18-26-27(31-24)12-7-13-28(26)35-21-25(34)20-32-14-16-33(17-15-32)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,18,25,29,31,34H,14-17,20-21H2
InChIKey: BYBYHCOEAFHGJL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5190
ChEBI ID: CHEBI:110175
CAS Number: 97730-95-5
TTD ID: D05ZGW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-2 (ADRB2)	TT2CJVK	ADRB2_HUMAN	Inhibitor	[2]
Sodium channel unspecific (NaC)	TTRK8B9	NOUNIPROTAC	Modulator	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000134)
2	Use of the X-ray structure of the beta2-adrenergic receptor for drug discovery. Part 2: Identification of active compounds. Bioorg Med Chem Lett. 2008 Oct 15;18(20):5391-5.
3	Interaction between DPI 201-106 enantiomers at the cardiac sodium channel. Mol Pharmacol. 1990 Jan;37(1):17-24.